AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Protein disulfide isomerase CRELD1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q96HD1

UPID:

CREL1_HUMAN

Alternative names:

Cysteine-rich with EGF-like domain protein 1

Alternative UPACC:

Q96HD1; A8MX90; B2RAA9; Q6I9X5; Q8NFT4; Q9Y409

Background:

Protein disulfide isomerase CRELD1, also known as Cysteine-rich with EGF-like domain protein 1, plays a crucial role in protein folding through its isomerase activity. By promoting the localization of acetylcholine receptors to the plasma membrane, CRELD1 is pivotal in cellular signaling and communication.

Therapeutic significance:

CRELD1's association with Atrioventricular septal defect 2, a congenital heart malformation, underscores its potential as a therapeutic target. Understanding CRELD1's role could pave the way for innovative treatments for heart defects, enhancing patient outcomes.

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